5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde

C13H13BrN2O3 — CID 13494111

IUPAC5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cnc(Br)c2C=O)cc1OC
InChIInChI=1S/C13H13BrN2O3/c1-18-11-4-3-9(5-12(11)19-2)6-16-8-15-13(14)10(16)7-17/h3-5,7-8H,6H2,1-2H3
InChIKeyLUFUOVXNPUEBIX-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.52
Rot. Bonds5

About 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde

5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde (PubChem CID 13494111) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
PubChem CID13494111
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cnc(Br)c2C=O)cc1OC
InChIInChI=1S/C13H13BrN2O3/c1-18-11-4-3-9(5-12(11)19-2)6-16-8-15-13(14)10(16)7-17/h3-5,7-8H,6H2,1-2H3
InChIKeyLUFUOVXNPUEBIX-UHFFFAOYSA-N
XLogP2.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
CID 43555151
5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one
CID 114583279
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 62506051
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 13147290
3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
CID 73442218
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole
CID 66151662
4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
CID 61175429
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
5-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyridin-2-one
CID 79355225
5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 116619663

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde (CID 13494111) is 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde is COc1ccc(Cn2cnc(Br)c2C=O)cc1OC.
What is the InChIKey of 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde?
The InChIKey is LUFUOVXNPUEBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-18-11-4-3-9(5-12(11)19-2)6-16-8-15-13(14)10(16)7-17/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde?
5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde has a molecular weight of 325.16 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 13494111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).